4-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 391414
• 分子式: C18H17ClN4O2S
• 平均质量: 388.87118
• 单一同位素质量: 388.07607448
• SMILES: n12c(C(=O)N3CCN(C=O)CCC3)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C18H17ClN4O2S/c19-14-5-2-1-4-13(14)15-10-23-16(11-26-18(23)20-15)17(25)22-7-3-6-21(12-24)8-9-22/h1-2,4-5,10-12H,3,6-9H2
• InChIKey: GSXUNWSNLRLJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepane-1-carbaldehyde
• 别名: 4-{[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.732245
• LogD (pH = 7.4): 1.7336221
• Log P: 1.7336396
• 摩尔折射率: 112.5269 cm^3
• 极化性: 39.207626 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.13
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2